1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 452640
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: c1(C(=O)N2CCN(CCn3ncnc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C15H23N7O/c1-13(2)22-10-14(9-17-22)15(23)20-6-3-19(4-7-20)5-8-21-12-16-11-18-21/h9-13H,3-8H2,1-2H3
• InChIKey: MMCOUKOHFIVISR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(1-isopropylpyrazole-4-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.99930775
• LogD (pH = 7.4): -0.17042619
• Log P: -0.13733785
• 摩尔折射率: 111.2172 cm^3
• 极化性: 32.74671 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.17
• LOG S: -1.82
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5